Natural Product: NPC471867

Natural Product ID:  NPC471867
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C17H27N3
Standard InCHIKey:  CBLDAFLGMLRBJJ-BEKUSENUSA-N
Standard InCHI:  InChI=1S/C17H27N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3,(H3,18,19,20)/b6-5-/t11-,12+,14+,15-/m1/s1
Canonical SMILES:  CCC/C=CCC1=C2NC(=N)N[C@@H]3[C@H]2[C@H](C[C@H]1C)CC3
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO21865 Biemna laboutei Species Biemnidae Eukaryota PMID[24601655]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens IC50 = 1000 nM 15921416

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC471867 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9359 High Similarity NPC57599
0.7303 Intermediate Similarity NPC471868
0.7079 Intermediate Similarity NPC12035
0.7011 Intermediate Similarity NPC174803
0.7011 Intermediate Similarity NPC259989
0.679 Remote Similarity NPC472544
0.6707 Remote Similarity NPC325268
0.663 Remote Similarity NPC329782
0.663 Remote Similarity NPC474122
0.663 Remote Similarity NPC118329
0.663 Remote Similarity NPC152039
0.6559 Remote Similarity NPC472312
0.6526 Remote Similarity NPC24733
0.6413 Remote Similarity NPC211322
0.6364 Remote Similarity NPC21773
0.6316 Remote Similarity NPC171639
0.625 Remote Similarity NPC472543
0.6222 Remote Similarity NPC476904
0.6211 Remote Similarity NPC283277
0.618 Remote Similarity NPC265789
0.6154 Remote Similarity NPC125828
0.6146 Remote Similarity NPC161344
0.6087 Remote Similarity NPC7214
0.596 Remote Similarity NPC56107
0.5904 Remote Similarity NPC231129
0.5849 Remote Similarity NPC474164
0.5833 Remote Similarity NPC82919
0.5823 Remote Similarity NPC153280
0.5747 Remote Similarity NPC476559
0.5728 Remote Similarity NPC84171
0.5714 Remote Similarity NPC215474
0.5714 Remote Similarity NPC472830
0.5714 Remote Similarity NPC472735
0.5701 Remote Similarity NPC167419
0.5698 Remote Similarity NPC219621
0.5657 Remote Similarity NPC21667
0.5636 Remote Similarity NPC176012
0.5636 Remote Similarity NPC58200
0.5631 Remote Similarity NPC304455
0.5618 Remote Similarity NPC37792
0.5614 Remote Similarity NPC175585

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC471867 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6022 Remote Similarity NPD1426 Clinical (unspecified phase)
0.602 Remote Similarity NPD1353 Suspended
0.6 Remote Similarity NPD5365 Phase 2

Structure

External Identifiers

PubChem CID   90676179
ChEMBL   CHEMBL3261946
ZINC  

Physicochemical Properties

Molecular Weight:  273.22
ALogP:  -0.3354
MLogP:  3
XLogP:  4.883
# Rotatable Bonds:  6
Polar Surface Area:  47.91
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs